Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126792
Preview
| Coordinates | 4126792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H22 B N O2 |
|---|---|
| Calculated formula | C19 H22 B N O2 |
| SMILES | B1(N2c3ccccc3c3c(C2)cccc3)OC(C(C)(C)O1)(C)C |
| Title of publication | Iron-Catalyzed 1,2-Selective Hydroboration of N-Heteroarenes. |
| Authors of publication | Zhang, Fanjun; Song, Heng; Zhuang, Xuewen; Tung, Chen-Ho; Wang, Wenguang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 14.8368 ± 0.0003 Å |
| b | 12.6939 ± 0.0002 Å |
| c | 17.8201 ± 0.0003 Å |
| α | 90° |
| β | 94.864 ± 0.0018° |
| γ | 90° |
| Cell volume | 3344.1 ± 0.1 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126792.cif |
| 252331 | 2020-05-25 | cif/4 Fixing some Z values and formulae |
4126792.cif |
| 203947 | 2017-12-05 | cif/ Adding structures of 4126791, 4126792, 4126793, 4126794, 4126795 via cif-deposit CGI script. |
4126792.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.